PC-Compounds ::= { { id { id cid 51575723 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48 }, element { o, n, n, n, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h }, charge { { aid 2, value 1 } } }, bonds { aid1 { 1, 2, 2, 2, 3, 3, 3, 4, 4, 5, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 10, 10, 10, 12, 12, 13, 13, 13, 14, 14, 14, 16, 16, 17, 18, 18, 19, 19, 20, 20, 20, 21, 21, 22, 22, 23, 24, 24, 24 }, aid2 { 11, 9, 15, 36, 4, 15, 37, 17, 38, 6, 7, 13, 14, 9, 25, 26, 11, 27, 28, 9, 10, 11, 12, 16, 29, 15, 17, 30, 31, 32, 33, 34, 35, 18, 19, 20, 21, 39, 22, 40, 41, 42, 43, 23, 44, 23, 45, 24, 46, 47, 48 }, order { double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 10, above 8, top 16, bottom 12, below 29, parity counterclockwise, type tetrahedral } }, coords { { type { threed, computed, units-angstroms }, aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48 }, conformers { { x { { 9415, 10, -4 }, { 14547, 10, -4 }, { -3104, 10, -4 }, { -16131, 10, -4 }, { 35931, 10, -4 }, { 32953, 10, -4 }, { 30729, 10, -4 }, { 10604, 10, -4 }, { 18745, 10, -4 }, { -4007, 10, -4 }, { 16242, 10, -4 }, { -7391, 10, -4 }, { 29391, 10, -4 }, { 51145, 10, -4 }, { 2613, 10, -4 }, { -1346, 10, -3 }, { -18259, 10, -4 }, { -21776, 10, -4 }, { -1378, 10, -3 }, { -30893, 10, -4 }, { -30415, 10, -4 }, { -22417, 10, -4 }, { -30734, 10, -4 }, { -39947, 10, -4 }, { 35225, 10, -4 }, { 39553, 10, -4 }, { 36585, 10, -4 }, { 31632, 10, -4 }, { -5177, 10, -4 }, { 31631, 10, -4 }, { 18499, 10, -4 }, { 33146, 10, -4 }, { 53637, 10, -4 }, { 55206, 10, -4 }, { 56342, 10, -4 }, { 20945, 10, -4 }, { 1246, 10, -4 }, { -22536, 10, -4 }, { -21634, 10, -4 }, { -7385, 10, -4 }, { -39294, 10, -4 }, { -30495, 10, -4 }, { -32916, 10, -4 }, { -36829, 10, -4 }, { -22558, 10, -4 }, { -49007, 10, -4 }, { -43156, 10, -4 }, { -34941, 10, -4 } }, y { { 16936, 10, -4 }, { -20473, 10, -4 }, { -37016, 10, -4 }, { -37849, 10, -4 }, { 10132, 10, -4 }, { -4834, 10, -4 }, { 14358, 10, -4 }, { -1456, 10, -4 }, { -8662, 10, -4 }, { -5061, 10, -4 }, { 10562, 10, -4 }, { -18578, 10, -4 }, { 18641, 10, -4 }, { 12394, 10, -4 }, { -2563, 10, -3 }, { 5605, 10, -4 }, { -26584, 10, -4 }, { 12657, 10, -4 }, { 8312, 10, -4 }, { -24612, 10, -4 }, { 22411, 10, -4 }, { 18067, 10, -4 }, { 25115, 10, -4 }, { 35567, 10, -4 }, { -7517, 10, -4 }, { -10947, 10, -4 }, { 9644, 10, -4 }, { 25227, 10, -4 }, { -5716, 10, -4 }, { 2928, 10, -3 }, { 17602, 10, -4 }, { 15747, 10, -4 }, { 22956, 10, -4 }, { 9354, 10, -4 }, { 6618, 10, -4 }, { -25597, 10, -4 }, { -43887, 10, -4 }, { -45538, 10, -4 }, { 10663, 10, -4 }, { 2942, 10, -4 }, { -23411, 10, -4 }, { -15786, 10, -4 }, { -33257, 10, -4 }, { 27852, 10, -4 }, { 20101, 10, -4 }, { 36327, 10, -4 }, { 33187, 10, -4 }, { 45299, 10, -4 } }, z { { 20991, 10, -4 }, { -7991, 10, -4 }, { -9669, 10, -4 }, { -3581, 10, -4 }, { -3148, 10, -4 }, { -5228, 10, -4 }, { 10648, 10, -4 }, { 5975, 10, -4 }, { -2027, 10, -4 }, { 8655, 10, -4 }, { 12968, 10, -4 }, { 3174, 10, -4 }, { -14237, 10, -4 }, { -3758, 10, -4 }, { -5659, 10, -4 }, { 3201, 10, -4 }, { 4071, 10, -4 }, { 11901, 10, -4 }, { -10479, 10, -4 }, { 11568, 10, -4 }, { 6922, 10, -4 }, { -15459, 10, -4 }, { -6759, 10, -4 }, { -12077, 10, -4 }, { -15631, 10, -4 }, { 1071, 10, -4 }, { 1864, 10, -3 }, { 11825, 10, -4 }, { 19565, 10, -4 }, { -12841, 10, -4 }, { -14446, 10, -4 }, { -24118, 10, -4 }, { -2239, 10, -4 }, { -13472, 10, -4 }, { 397, 10, -3 }, { -13979, 10, -4 }, { -1568, 10, -3 }, { -4812, 10, -4 }, { 22582, 10, -4 }, { -17433, 10, -4 }, { 4656, 10, -4 }, { 18011, 10, -4 }, { 17977, 10, -4 }, { 13804, 10, -4 }, { -26134, 10, -4 }, { -5968, 10, -4 }, { -22276, 10, -4 }, { -12156, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.04.04" }, value sval "0312FBAB00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "2.1.0", software "Szybki TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 750601, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 52169, 10, -3 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "10165383 225 18268451090765825929", "105312 117 18408605838454181524", "10871710 139 17612056036523164508", "11370993 70 18337110051396573629", "11582403 64 16373226128300316653", "12173636 292 18342184340603495065", "12403814 3 18192443084714292442", "12422481 6 18046945720639148467", "12730499 353 18121220883823380065", "12788726 201 18043240447546238115", "13140716 1 18269284469277449514", "13149001 5 17981066131592118398", "13681431 1 17257923802445506515", "13911987 19 17328048480675504463", "14251751 93 18261393394863027272", "14713325 29 18335430113914851312", "16945 1 17984990550811255690", "17357779 13 17911504708369763071", "1813 80 17543062832831059755", "21285901 2 18128272270424015143", "21330990 113 18127147465828434115", "21524375 3 18334573503766907298", "22182313 1 18201449090421786166", "2255824 54 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-45, 10, -1 }, { 125, 10, -2 }, { -17, 10, -2 }, { -65, 10, -2 }, { 124, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 1036708, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 2569, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.04.04" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2011.04.04" }, value ivec { 1, 2 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2019.06.18" }, value slist { "28", "1 -0.57", "10 0.42", "11 0.49", "12 -0.17", "15 0.74", "16 -0.14", "17 -0.04", "18 -0.15", "19 -0.15", "2 -0.65", "20 0.14", "21 -0.15", "22 -0.15", "23 -0.14", "24 0.14", "3 -0.52", "36 0.45", "37 0.45", "38 0.4", "39 0.15", "4 -0.29", "40 0.15", "44 0.15", "45 0.15", "6 0.14", "7 0.06", "8 -0.12", "9 0.2" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "2.3.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 22, 10, -1 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value slist { "10", "1 1 acceptor", "1 2 donor", "1 3 donor", "1 4 donor", "3 2 3 15 cation", "3 5 13 14 hydrophobe", "5 3 4 12 15 17 rings", "6 16 18 19 21 22 23 rings", "6 2 8 9 10 12 15 rings", "6 5 6 7 8 9 11 rings" } } }, count { heavy-atom 24, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 40 } } }